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Velocity Verlet NpT doesn't apply friction and noise on angular velocities. When a rotating particle is subjected to an external torque, its angular momentum keeps increasing until it becomes NaN.
Fixes#4842
Description of changes:
- The current implementation of the velocity Verlet NpT propagator doesn't apply friction and noise on angular velocities. ESPResSo now throws an error when NpT encounters a rotating particle.
jngrad
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Jan 2, 2024
Fixesespressomd#4842
Description of changes:
- The current implementation of the velocity Verlet NpT propagator doesn't apply friction and noise on angular velocities. ESPResSo now throws an error when NpT encounters a rotating particle.
Velocity Verlet NpT doesn't apply friction and noise on angular velocities. When a rotating particle is subjected to an external torque, its angular momentum keeps increasing until it becomes NaN.
MWE:
Output on the python branch and in releases 4.2.1 and 4.1.4:
Output on the python branch and in releases 4.2.1 and 4.1.4 with
kT=1
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